12035
  -OEChem-04252405083D

 19 18  0     1  0  0  0  0  0999 V2000
   -1.4080    2.1982   -1.0440 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -1.5653   -0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361   -0.8563    0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    0.1470    1.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -0.1767   -0.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109    0.0695    0.5030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7835    1.5538    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   -0.8129    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -0.1164    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -0.4408   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235   -0.2376    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842    2.1575    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    1.7234    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -0.3930   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -0.2028   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812   -1.5059   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    0.1477   -1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    1.4597   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -2.1315   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12035

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
8
12
3
16
17
9
10
15
7
13
4
11
2
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.41
10 0.06
14 0.37
18 0.18
19 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.73
6 0.36
7 0.23
8 0.66
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 2 3 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00002F0300000001

> <PUBCHEM_MMFF94_ENERGY>
14.4368

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.432

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13063296876676339405
12932741 1 18059568045353798272
12932764 1 18343581833078276786
20711978 78 16558479603742260310
20711985 344 18335137566254164073
21040471 1 17975126548419722696
5084963 1 18341907263841671818
54338 74 17967820461220120789

> <PUBCHEM_SHAPE_MULTIPOLES>
187.06
3.89
1.81
1.14
2.81
0.76
-0.03
-0.42
-0.29
-1.84
-0.47
0.23
0.06
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
344.119

> <PUBCHEM_SHAPE_VOLUME>
119.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$